1-[4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propylamino]-3-nitrophenyl]ethanone

C16H19N3O4 — CID 133347489

IUPAC1-[4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propylamino]-3-nitrophenyl]ethanone
SMILESCC(=O)c1ccc(NCCCc2c(C)noc2C)c([N+](=O)[O-])c1
InChIInChI=1S/C16H19N3O4/c1-10-14(12(3)23-18-10)5-4-8-17-15-7-6-13(11(2)20)9-16(15)19(21)22/h6-7,9,17H,4-5,8H2,1-3H3
InChIKeyUROJKQDIKRPSSN-UHFFFAOYSA-N
MW317.35 g/mol
LogP3.45
Rot. Bonds7

About 1-[4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propylamino]-3-nitrophenyl]ethanone

1-[4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propylamino]-3-nitrophenyl]ethanone (PubChem CID 133347489) has the molecular formula C16H19N3O4 and a molecular weight of 317.35 g/mol. Its IUPAC name is 1-[4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propylamino]-3-nitrophenyl]ethanone.

Molecular Properties

Compound Name1-[4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propylamino]-3-nitrophenyl]ethanone
PubChem CID133347489
Molecular FormulaC16H19N3O4
Molecular Weight317.35 g/mol
Exact Mass317.14
IUPAC Name1-[4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propylamino]-3-nitrophenyl]ethanone
SMILESCC(=O)c1ccc(NCCCc2c(C)noc2C)c([N+](=O)[O-])c1
InChIInChI=1S/C16H19N3O4/c1-10-14(12(3)23-18-10)5-4-8-17-15-7-6-13(11(2)20)9-16(15)19(21)22/h6-7,9,17H,4-5,8H2,1-3H3
InChIKeyUROJKQDIKRPSSN-UHFFFAOYSA-N
XLogP3.45
TPSA98.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propylamino]-3-nitrobenzenesulfonamide
CID 133347499
(3,5-dimethyl-1,2-oxazol-4-yl)methyl 4-(2-methoxyethylamino)-3-nitrobenzoate
CID 35310270
1-[4-(2-hydroxyethylamino)-3-nitrophenyl]ethanone
CID 35749187
2-bromo-N-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-4-nitroaniline
CID 133347618
1-[4-[2-(dimethylamino)ethylamino]-3-nitrophenyl]ethanone
CID 98016149
(3,5-dimethyl-1,2-oxazol-4-yl)methyl 4-(benzylamino)-3-nitrobenzoate
CID 4884982
5-bromo-N-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-nitroaniline
CID 133388625
N-[4-[2-(4-acetyl-2-nitroanilino)ethyl]phenyl]acetamide
CID 133288010
1-[3-nitro-4-[2-(1,3,4-thiadiazol-2-yl)ethylamino]phenyl]ethanone
CID 136574441
4-acetyl-2-[3-(4-methyl-2-nitroanilino)propylamino]benzonitrile
CID 133458421
1-[3-nitro-4-[2-(pyridin-2-ylamino)ethylamino]phenyl]ethanone
CID 37104641
1-[4-[2-(4-methoxyphenyl)ethylamino]-3-nitrophenyl]ethanone
CID 9281280

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propylamino]-3-nitrophenyl]ethanone?
The IUPAC name of 1-[4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propylamino]-3-nitrophenyl]ethanone (CID 133347489) is 1-[4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propylamino]-3-nitrophenyl]ethanone.
What is the SMILES notation for 1-[4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propylamino]-3-nitrophenyl]ethanone?
The canonical SMILES for 1-[4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propylamino]-3-nitrophenyl]ethanone is CC(=O)c1ccc(NCCCc2c(C)noc2C)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propylamino]-3-nitrophenyl]ethanone?
The InChIKey is UROJKQDIKRPSSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4/c1-10-14(12(3)23-18-10)5-4-8-17-15-7-6-13(11(2)20)9-16(15)19(21)22/h6-7,9,17H,4-5,8H2,1-3H3.
What are the key properties of 1-[4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propylamino]-3-nitrophenyl]ethanone?
1-[4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propylamino]-3-nitrophenyl]ethanone has a molecular weight of 317.35 g/mol, XLogP of 3.45, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propylamino]-3-nitrophenyl]ethanone is sourced from PubChem (CID 133347489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).